CID 688021

621-01-2

Structural Information

Molecular Formula

C₁₅H₁₆N₂S

SMILES

CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C

InChI

InChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)

InChIKey

ULNVBRUIKLYGDF-UHFFFAOYSA-N

Compound name

1,3-bis(4-methylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1672
Patents: 256.10342 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	257.11070	158.6
[M+Na]+	279.09264	171.6
[M+NH4]+	274.13724	168.0
[M+K]+	295.06658	161.5
[M-H]-	255.09614	164.9
[M+Na-2H]-	277.07809	167.9
[M]+	256.10287	162.8
[M]-	256.10397	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe